5,10,15,20-tetrahexyl-21,22-dihydroporphyrin

C44H62N4 — CID 15421015

IUPAC5,10,15,20-tetrahexyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C44H62N4/c1-5-9-13-17-21-33-37-25-27-39(45-37)34(22-18-14-10-6-2)41-29-31-43(47-41)36(24-20-16-12-8-4)44-32-30-42(48-44)35(23-19-15-11-7-3)40-28-26-38(33)46-40/h25-32,45-46H,5-24H2,1-4H3/b37-33-,38-33-,39-34-,40-35-,41-34-,42-35-,43-36-,44-36-
InChIKeyCEPFXVMKPJUTFT-NKNGOTKRSA-N
MW647.01 g/mol
LogP13.15
Rot. Bonds20

About 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin

5,10,15,20-tetrahexyl-21,22-dihydroporphyrin (PubChem CID 15421015) has the molecular formula C44H62N4 and a molecular weight of 647.01 g/mol. Its IUPAC name is 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrahexyl-21,22-dihydroporphyrin
PubChem CID15421015
Molecular FormulaC44H62N4
Molecular Weight647.01 g/mol
Exact Mass646.50
IUPAC Name5,10,15,20-tetrahexyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C44H62N4/c1-5-9-13-17-21-33-37-25-27-39(45-37)34(22-18-14-10-6-2)41-29-31-43(47-41)36(24-20-16-12-8-4)44-32-30-42(48-44)35(23-19-15-11-7-3)40-28-26-38(33)46-40/h25-32,45-46H,5-24H2,1-4H3/b37-33-,38-33-,39-34-,40-35-,41-34-,42-35-,43-36-,44-36-
InChIKeyCEPFXVMKPJUTFT-NKNGOTKRSA-N
XLogP13.15
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin (CID 15421015) is 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin is CCCCCCc1c2nc(c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3ccc([nH]3)c(CCCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin?
The InChIKey is CEPFXVMKPJUTFT-NKNGOTKRSA-N. The full InChI is InChI=1S/C44H62N4/c1-5-9-13-17-21-33-37-25-27-39(45-37)34(22-18-14-10-6-2)41-29-31-43(47-41)36(24-20-16-12-8-4)44-32-30-42(48-44)35(23-19-15-11-7-3)40-28-26-38(33)46-40/h25-32,45-46H,5-24H2,1-4H3/b37-33-,38-33-,39-34-,40-35-,41-34-,42-35-,43-36-,44-36-.
What are the key properties of 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin?
5,10,15,20-tetrahexyl-21,22-dihydroporphyrin has a molecular weight of 647.01 g/mol, XLogP of 13.15, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrahexyl-21,22-dihydroporphyrin is sourced from PubChem (CID 15421015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).